Short-Range Disorder in TeO2 Melt and Glass
Abstract
High-resolution X-ray pair distribution functions for molten and glassy TeO2 reveal coordination numbers nTeO ≈ 4. However, distinct from the known α-, β-, and γ-TeO2 polymorphs, there is considerable short-range disorder such that no clear cutoff distance between bonded and nonbonded interactions exists. We suggest that this is similar to disorder in δ-TeO2 and arises from a broad distribution of asymmetric Te–O–Te bridges, something that we observe becomes increasingly asymmetric with increasing liquid temperature. Such behavior is qualitatively consistent with existing interpretations of Raman scattering spectra, and equivalent to temperature-induced coordination number reduction, for sufficiently large cutoff radii. Therefore, TeO2 contains a distribution of local environments that are, furthermore, temperature dependent, making it distinct from the canonical single-oxide glass formers. Furthermore, our results are in good agreement with high-level ab initio cluster calculations.
- Authors:
-
[1];
[4];
[5];
- Materials Development, Inc., Arlington Heights, IL (United States); Rutherford Appleton Lab., Oxon (United Kingdom)
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Coe College, Cedar Rapids, IA (United States)
- National Hellenic Research Foundation, Athens (Greece)
- Max-Planck-Inst. für Kohlenforschung, Mülheim an der Ruhr (Germany)
- Materials Development, Inc., Arlington Heights, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Science Foundation (NSF)
- OSTI Identifier:
- 1591765
- Grant/Contract Number:
- AC02-06CH11357; SC0018601; NSF-DMR 1746230; NSRF 2014-2020; MIS 5002409
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Volume: 11; Journal Issue: 2; Journal ID: ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; glass; melt
Citation Formats
Alderman, O. L. G., Benmore, C. J., Feller, S., Kamitsos, E. I., Simandiras, E. D., Liakos, D. G., Jesuit, M., Boyd, M., Packard, M., and Weber, R. Short-Range Disorder in TeO2 Melt and Glass. United States: N. p., 2019.
Web. doi:10.1021/acs.jpclett.9b03231.
Alderman, O. L. G., Benmore, C. J., Feller, S., Kamitsos, E. I., Simandiras, E. D., Liakos, D. G., Jesuit, M., Boyd, M., Packard, M., & Weber, R. Short-Range Disorder in TeO2 Melt and Glass. United States. https://doi.org/10.1021/acs.jpclett.9b03231
Alderman, O. L. G., Benmore, C. J., Feller, S., Kamitsos, E. I., Simandiras, E. D., Liakos, D. G., Jesuit, M., Boyd, M., Packard, M., and Weber, R. Mon .
"Short-Range Disorder in TeO2 Melt and Glass". United States. https://doi.org/10.1021/acs.jpclett.9b03231. https://www.osti.gov/servlets/purl/1591765.
@article{osti_1591765,
title = {Short-Range Disorder in TeO2 Melt and Glass},
author = {Alderman, O. L. G. and Benmore, C. J. and Feller, S. and Kamitsos, E. I. and Simandiras, E. D. and Liakos, D. G. and Jesuit, M. and Boyd, M. and Packard, M. and Weber, R.},
abstractNote = {High-resolution X-ray pair distribution functions for molten and glassy TeO2 reveal coordination numbers nTeO ≈ 4. However, distinct from the known α-, β-, and γ-TeO2 polymorphs, there is considerable short-range disorder such that no clear cutoff distance between bonded and nonbonded interactions exists. We suggest that this is similar to disorder in δ-TeO2 and arises from a broad distribution of asymmetric Te–O–Te bridges, something that we observe becomes increasingly asymmetric with increasing liquid temperature. Such behavior is qualitatively consistent with existing interpretations of Raman scattering spectra, and equivalent to temperature-induced coordination number reduction, for sufficiently large cutoff radii. Therefore, TeO2 contains a distribution of local environments that are, furthermore, temperature dependent, making it distinct from the canonical single-oxide glass formers. Furthermore, our results are in good agreement with high-level ab initio cluster calculations.},
doi = {10.1021/acs.jpclett.9b03231},
journal = {Journal of Physical Chemistry Letters},
number = 2,
volume = 11,
place = {United States},
year = {Mon Dec 23 00:00:00 EST 2019},
month = {Mon Dec 23 00:00:00 EST 2019}
}
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Works referenced in this record:
Synthesis, thermal and structural properties of pure TeO2 glass and zinc-tellurite glasses
journal, February 2017
- Tagiara, N. S.; Palles, D.; Simandiras, E. D.
- Journal of Non-Crystalline Solids, Vol. 457
The Atomic Arrangement in Glass
journal, October 1932
- Zachariasen, W. H.
- Journal of the American Chemical Society, Vol. 54, Issue 10
The structure of densified As2O3 glasses
journal, June 2007
- Mei, Q.; Hart, R. T.; Benmore, C. J.
- Journal of Non-Crystalline Solids, Vol. 353, Issue 18-21
Terminal Oxygens in Amorphous TeO 2
journal, June 2013
- Barney, Emma R.; Hannon, Alex C.; Holland, Diane
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 14
Short-Range Structure of TeO 2 Glass
journal, December 2017
- Garaga, Mounesha N.; Werner-Zwanziger, U.; Zwanziger, J. W.
- The Journal of Physical Chemistry C, Vol. 121, Issue 50
Structure of TeO2 glass: Results from 2D 125Te NMR spectroscopy
journal, June 2019
- Marple, Maxwell A. T.; Jesuit, Martha; Hung, Ivan
- Journal of Non-Crystalline Solids, Vol. 513
Glass-forming ability of TeO 2 and temperature induced changes on the structure of the glassy, supercooled, and molten states
journal, April 2015
- Kalampounias, A. G.; Tsilomelekis, G.; Boghosian, S.
- The Journal of Chemical Physics, Vol. 142, Issue 15
Atomistic simulations of TeO 2 -based glasses: interatomic potentials and molecular dynamics
journal, January 2014
- Gulenko, Anastasia; Masson, Olivier; Berghout, Abid
- Phys. Chem. Chem. Phys., Vol. 16, Issue 27
Structure of alkali tellurite glasses from neutron diffraction and molecular orbital calculations
journal, January 2001
- Niida, Haruki; Uchino, Takashi; Jin, Jisun
- The Journal of Chemical Physics, Vol. 114, Issue 1
High Nonlinear Optical Properties in TeO 2 -Based Materials: Localized Hyperpolarisability Approach
journal, March 2007
- Noguera, Olivier; Suehara, Shigeru
- Ferroelectrics, Vol. 347, Issue 1
Glass Structure and Optical Nonlinearities in Thallium(I) Tellurium(IV) Oxide Glasses
journal, September 1999
- Jeansannetas, B.; Blanchandin, S.; Thomas, P.
- Journal of Solid State Chemistry, Vol. 146, Issue 2
Liquid B 2 O 3 up to 1700 K: x-ray diffraction and boroxol ring dissolution
journal, October 2015
- Alderman, O. L. G.; Ferlat, G.; Baroni, A.
- Journal of Physics: Condensed Matter, Vol. 27, Issue 45
TeO2 liquid phase: Viscosity measurements and evaluation of the thermal conductivity from crystal growth experiments
journal, November 2008
- Veber, P.; Mangin, J.
- Materials Research Bulletin, Vol. 43, Issue 11
A Novel Molten Oxide Fuel Cell Concept
journal, April 2016
- Belousov, V. V.; Fedorov, S. V.
- Fuel Cells, Vol. 16, Issue 3
Next-Generation Electrochemical Energy Materials for Intermediate Temperature Molten Oxide Fuel Cells and Ion Transport Molten Oxide Membranes
journal, January 2017
- Belousov, Valery V.
- Accounts of Chemical Research, Vol. 50, Issue 2
glass properties from first principles
journal, August 2008
- Pietrucci, F.; Caravati, S.; Bernasconi, M.
- Physical Review B, Vol. 78, Issue 6
Continuous Structural Transition in Glass-Forming Molten Titanate BaTi 2 O 5
journal, November 2016
- Alderman, O. L. G.; Benmore, C. J.; Tamalonis, A.
- The Journal of Physical Chemistry C, Vol. 120, Issue 47
Borate melt structure: Temperature‐dependent B–O bond lengths and coordination numbers from high‐energy X‐ray diffraction
journal, March 2018
- Alderman, Oliver L. G.; Benmore, Chris J.; Lin, Alex
- Journal of the American Ceramic Society, Vol. 101, Issue 8
Laser hearth melt processing of ceramic materials
journal, February 1996
- Richard Weber, J. K.; Felten, J. J.; Nordine, Paul C.
- Review of Scientific Instruments, Vol. 67, Issue 2
The reduction of tellurium in binary glasses in the system TeO 2 -Sb 2 O 3
journal, November 2017
- Machado, Tamires M.; Silva, Mauricio A. P.
- Materials Chemistry and Physics, Vol. 201
Alkali environments in tellurite glasses
journal, April 2015
- Barney, Emma R.; Hannon, Alex C.; Holland, Diane
- Journal of Non-Crystalline Solids, Vol. 414
X-ray studies on the thermal expansion of tellurium dioxide
journal, March 1972
- Krishna Rao, K. V.; Iyengar, Leela
- Journal of Materials Science, Vol. 7, Issue 3
Dynamics and structure of TeO 2 polymorphs: model treatment of paratellurite and tellurite; Raman scattering evidence for new γ- and δ-phases
journal, April 2000
- Mirgorodsky, A. P.; Merle-Méjean, T.; Champarnaud, J. -C.
- Journal of Physics and Chemistry of Solids, Vol. 61, Issue 4
Redetermination of the γ -form of tellurium dioxide
journal, December 2017
- Weil, Matthias
- IUCrData, Vol. 2, Issue 12
Bonding and structure in network glasses
journal, November 2016
- Hannon, Alex C.
- Journal of Non-Crystalline Solids, Vol. 451
Bond-valence parameters for solids
journal, April 1991
- Brese, N. E.; O'Keeffe, M.
- Acta Crystallographica Section B Structural Science, Vol. 47, Issue 2